MRS2211   Click here for help

GtoPdb Ligand ID: 1777

Synonyms: MRS-2211
Compound class: Synthetic organic
Comment: There is some ambiguity as to the exact structure of this compound. The structure shown here is the same as that in reference [1].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 8
Hydrogen bond donors 4
Rotatable bonds 7
Topological polar surface area 200.46
Molecular weight 432.02
XLogP 1.62
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES OCc1c(COP(=O)(O)O)c(N=Nc2cc(ccc2Cl)N(=O)=O)nc(c1O)C
Isomeric SMILES OCc1c(COP(=O)(O)O)c(/N=N/c2cc(ccc2Cl)N(=O)=O)nc(c1O)C
InChI InChI=1S/C14H14ClN4O8P/c1-7-13(21)9(5-20)10(6-27-28(24,25)26)14(16-7)18-17-12-4-8(19(22)23)2-3-11(12)15/h2-4,20-21H,5-6H2,1H3,(H2,24,25,26)/b18-17+
InChI Key RYOZMXBRDOGYMB-ISLYRVAYSA-N
Classification Click here for help
Compound class Synthetic organic
Synonyms Click here for help
MRS-2211
Database Links Click here for help
CAS Registry No. 219554-11-7 (source: Scifinder)
GtoPdb PubChem SID 135650655
PubChem CID 73994578
Search Google for chemical match using the InChIKey RYOZMXBRDOGYMB-ISLYRVAYSA-N
Search Google for chemicals with the same backbone RYOZMXBRDOGYMB
Search UniChem for chemical match using the InChIKey RYOZMXBRDOGYMB-ISLYRVAYSA-N
Search UniChem for chemicals with the same backbone RYOZMXBRDOGYMB